FMO DATABASE

FMODB ID: 7J7NK

Calculation Name: 1ZAF-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1h-inden-1-one

ligand 3-letter code: 789

PDB ID: 1ZAF

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2979133.296181
FMO2-HF: Nuclear repulsion	2881517.448155
FMO2-HF: Total energy	-97615.848026
FMO2-MP2: Total energy	-97882.568194

3D Structure

Snapshot

Ligand structure

789

Ligand Interaction

Ligand binding energy (frag 1-230,232 : frag 231)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-111.2883	-88.2801	70.7571	-33.0290	-60.7363	0.1297

Interactive mode: IFIE and PIEDA for fragment #231(A:201:789 )

Summations of interaction energy for fragment #231(A:201:789 )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-111.294	-88.287	70.753	-33.028	-60.735	-0.112

Interaction energy analysis for fragmet #231(A:201:789 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.112 / q_NPA : -0.114

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	266	GLU	0	-0.102	-0.057	26.028	-0.028	-0.028	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.140	0.036	25.168	0.009	0.009	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.030	0.045	22.131	0.000	0.000	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.028	-0.011	20.141	0.013	0.013	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.017	-0.011	20.389	0.016	0.016	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.049	0.027	20.932	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.046	-0.013	16.934	0.000	0.000	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.017	-0.008	16.273	0.023	0.023	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.947	-0.979	16.697	0.197	0.197	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.067	-0.026	15.707	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.875	-0.946	11.514	0.601	0.601	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.047	-0.008	8.469	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.007	0.001	10.853	0.046	0.046	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.016	0.000	8.938	-0.203	-0.203	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.001	0.004	6.307	0.084	0.084	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.031	-0.012	7.697	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.024	-0.015	6.599	-0.167	-0.167	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.084	-0.043	9.506	0.103	0.103	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.936	1.001	13.315	-0.145	-0.145	0.000	0.000	0.000	0.000
20	A	285	PRO	0	0.051	0.021	11.875	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.128	-0.105	13.245	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.024	0.017	15.313	0.014	0.014	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.005	0.031	15.993	0.012	0.012	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.064	0.035	10.327	0.034	0.034	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.007	0.008	13.873	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.880	-0.963	9.138	-1.214	-1.214	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.023	0.007	9.312	0.001	0.001	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.010	-0.022	10.189	0.188	0.188	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.026	0.030	7.396	0.116	0.116	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.051	0.041	2.702	-1.633	-0.363	2.430	-0.892	-2.809	0.012
31	A	296	MET	0	-0.018	0.006	5.696	0.792	0.792	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.004	-0.009	7.458	0.052	0.052	0.000	0.000	0.000	0.000
33	A	298	LEU	0	-0.029	-0.011	3.136	-4.512	-0.605	0.653	-0.914	-3.646	0.009
34	A	299	THR	0	0.006	-0.005	2.677	-4.636	-1.179	0.625	-1.386	-2.696	-0.015
35	A	300	LYS	1	0.953	0.993	4.370	-1.020	-0.861	0.000	-0.018	-0.141	0.000
36	A	301	LEU	0	-0.052	-0.030	2.468	-0.845	0.629	1.120	-0.634	-1.960	0.004
37	A	302	ALA	0	0.027	0.016	2.464	-4.362	-2.106	1.301	-1.019	-2.538	0.005
38	A	303	ASP	-1	-0.858	-0.936	3.724	0.105	0.404	0.028	-0.009	-0.319	0.000
39	A	304	LYS	1	0.905	0.950	6.808	0.227	0.227	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.784	-0.855	1.518	-36.949	-49.233	32.182	-14.240	-5.658	-0.122
41	A	306	LEU	0	0.047	0.036	5.922	0.485	0.485	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.021	0.018	8.292	0.070	0.070	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.048	-0.035	8.344	0.194	0.194	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.037	0.001	6.954	0.075	0.075	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.053	0.030	9.875	0.053	0.053	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.072	-0.052	13.245	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.011	-0.009	11.577	0.030	0.030	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.063	0.029	13.658	0.006	0.006	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.926	0.954	15.331	-0.229	-0.229	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.890	0.973	15.922	-0.191	-0.191	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.011	0.017	15.284	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.018	-0.023	19.347	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.057	0.017	23.180	0.008	0.008	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.016	0.013	17.685	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.008	-0.015	21.249	0.002	0.002	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.949	-0.967	23.081	0.153	0.153	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.100	-0.027	21.622	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.024	0.015	25.356	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.046	0.009	22.664	0.014	0.014	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.012	0.001	22.976	0.023	0.023	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.755	-0.880	22.758	0.222	0.222	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.074	-0.041	19.728	0.044	0.044	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.042	0.024	18.228	0.046	0.046	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.927	0.984	17.578	-0.187	-0.187	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.055	-0.021	17.061	0.027	0.027	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.022	-0.001	12.736	0.074	0.074	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.892	-0.950	12.957	0.586	0.586	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.067	-0.032	12.945	0.078	0.078	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.076	-0.018	11.533	0.065	0.065	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.070	0.025	4.679	0.317	0.632	-0.001	-0.007	-0.307	0.000
71	A	336	MET	0	0.048	0.037	3.201	-1.688	0.781	0.397	-0.545	-2.321	0.004
72	A	337	GLU	-1	-0.856	-0.943	5.104	0.964	1.108	-0.001	-0.002	-0.141	0.000
73	A	338	VAL	0	-0.031	-0.015	6.441	0.105	0.105	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.001	0.015	2.674	-3.463	-0.405	2.902	-1.495	-4.464	0.012
75	A	340	MET	0	-0.025	-0.010	2.490	-1.329	1.573	1.889	-1.423	-3.369	-0.010
76	A	341	MET	0	-0.022	-0.006	3.303	0.274	0.166	0.008	0.290	-0.190	0.000
77	A	342	GLY	0	-0.003	-0.002	5.227	-0.416	-0.416	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.007	0.001	2.572	-3.111	-0.842	0.608	-0.782	-2.094	0.005
79	A	344	MET	0	-0.026	0.004	4.494	-1.277	-1.140	0.000	-0.021	-0.116	0.000
80	A	345	TRP	0	0.000	0.002	7.525	-0.350	-0.350	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.823	0.930	2.457	-7.022	-5.297	0.629	-0.927	-1.427	0.011
82	A	347	SER	0	-0.006	-0.025	7.647	-0.180	-0.180	0.000	0.000	0.000	0.000
83	A	348	ILE	0	0.008	0.017	10.352	-0.198	-0.198	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.936	-0.949	12.972	0.452	0.452	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.072	-0.038	12.420	-0.134	-0.134	0.000	0.000	0.000	0.000
86	A	351	PRO	0	0.001	-0.018	14.029	0.094	0.094	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.029	-0.004	13.946	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.955	0.988	11.688	-0.644	-0.644	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.020	0.027	5.291	-0.097	0.022	-0.001	-0.006	-0.113	0.000
90	A	355	ILE	0	-0.025	-0.029	8.468	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.034	0.007	2.859	-4.803	-1.910	4.574	-1.424	-6.043	0.016
92	A	357	ALA	0	0.030	-0.005	4.822	-1.538	-1.433	-0.001	-0.006	-0.098	0.000
93	A	358	PRO	0	0.003	0.005	7.552	0.191	0.191	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.835	-0.921	10.546	0.062	0.062	0.000	0.000	0.000	0.000
95	A	360	LEU	0	0.039	-0.003	5.660	-0.067	-0.067	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.044	-0.014	8.641	0.310	0.310	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.004	0.002	6.742	-0.171	-0.105	-0.001	0.000	-0.065	0.000
98	A	363	ASP	-1	-0.861	-0.923	10.129	0.432	0.432	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.892	0.940	10.499	0.084	0.084	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.913	-0.985	11.560	-0.234	-0.234	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.845	-0.940	11.532	0.325	0.325	0.000	0.000	0.000	0.000
102	A	367	GLY	0	-0.009	-0.008	8.459	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.825	0.924	8.985	-0.210	-0.210	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.092	-0.035	10.794	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.048	0.035	5.536	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.882	-0.939	7.908	-1.983	-1.983	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.015	-0.006	6.784	-1.001	-1.001	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.003	0.003	3.235	-1.409	-0.640	0.034	-0.141	-0.661	0.000
109	A	374	LEU	0	-0.019	-0.002	5.445	0.873	0.873	0.000	0.000	0.000	0.000
110	A	375	GLU	-1	-0.894	-0.947	8.035	-1.294	-1.294	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.021	0.005	2.700	-0.625	0.573	0.500	-0.263	-1.435	-0.001
112	A	377	PHE	0	0.029	-0.011	3.501	-0.168	0.760	0.298	-0.180	-1.046	0.000
113	A	378	ASP	-1	-0.806	-0.902	6.567	0.102	0.131	-0.001	-0.001	-0.028	0.000
114	A	379	MET	0	-0.084	-0.020	7.960	0.326	0.326	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.026	0.003	2.853	-0.392	-0.481	2.084	-0.417	-1.579	-0.003
116	A	381	LEU	0	0.013	0.006	7.470	0.124	0.138	-0.001	0.000	-0.014	0.000
117	A	382	ALA	0	-0.005	0.005	10.183	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.013	-0.011	10.354	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.011	-0.016	9.205	0.084	0.084	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.048	-0.036	11.487	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.932	0.991	14.779	-0.346	-0.346	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.045	-0.008	11.013	-0.059	-0.059	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.906	0.958	13.610	-0.733	-0.733	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.980	-0.978	16.642	0.237	0.237	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.071	-0.032	17.599	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.950	0.982	19.062	-0.326	-0.326	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.021	0.005	13.088	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.033	-0.034	17.149	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.048	0.019	13.738	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.999	0.982	16.041	-0.245	-0.245	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.740	-0.816	17.435	0.386	0.386	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.001	0.003	9.036	0.095	0.095	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.011	0.007	13.300	0.050	0.050	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.033	-0.005	15.026	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.042	0.015	12.566	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.899	0.960	8.996	-0.786	-0.786	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.001	0.001	12.037	0.003	0.003	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.048	-0.037	15.090	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.035	-0.004	9.913	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.023	-0.002	13.309	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.028	-0.019	14.321	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.025	-0.013	16.923	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.041	0.003	14.610	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	409	ALA	0	-0.009	-0.016	16.677	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	410	MET	0	-0.013	0.008	18.364	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.027	-0.001	20.886	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	412	PRO	0	-0.013	0.000	23.890	0.017	0.017	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.035	0.002	23.362	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.021	0.002	27.500	0.006	0.006	0.000	0.000	0.000	0.000
150	A	415	THR	0	0.001	0.005	29.512	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.014	-0.006	31.380	0.000	0.000	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.077	-0.034	33.305	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.006	0.015	27.081	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.887	-0.947	31.894	0.111	0.111	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.004	-0.011	31.772	0.010	0.010	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.914	-0.959	32.494	0.115	0.115	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.041	-0.053	26.604	0.009	0.009	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.008	0.011	27.217	0.017	0.017	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.942	0.955	27.554	-0.104	-0.104	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.941	0.992	27.370	-0.150	-0.150	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.051	0.035	20.836	0.005	0.005	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.021	0.016	24.070	0.015	0.015	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.007	0.002	26.112	0.003	0.003	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.017	0.001	21.563	0.003	0.003	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.004	0.005	19.852	0.015	0.015	0.000	0.000	0.000	0.000
166	A	431	ASN	0	0.000	0.007	22.558	0.008	0.008	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.006	0.006	24.594	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	433	VAL	0	0.002	-0.006	18.352	0.001	0.001	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.029	-0.025	21.547	0.020	0.020	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.960	-0.976	22.815	0.191	0.191	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.009	-0.006	22.224	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.027	-0.003	18.968	0.001	0.001	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.011	0.010	22.016	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.022	0.010	24.500	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.046	-0.037	21.280	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.007	0.002	21.820	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.040	0.050	25.083	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.839	0.920	27.022	-0.199	-0.199	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.070	-0.047	25.740	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.006	0.002	27.755	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.027	0.012	26.917	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.050	0.022	30.910	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.092	0.036	31.274	0.012	0.012	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.026	0.006	31.374	0.014	0.014	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.012	-0.015	29.050	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.016	-0.010	27.237	0.020	0.020	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.022	0.018	26.316	0.015	0.015	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.009	0.001	26.158	0.011	0.011	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.728	0.822	20.245	-0.329	-0.329	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.036	0.017	21.826	0.030	0.030	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.030	0.010	21.400	0.024	0.024	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.037	-0.032	20.679	0.003	0.003	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.009	-0.002	16.870	0.028	0.028	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.026	0.004	16.611	0.045	0.045	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.034	-0.012	17.601	0.000	0.000	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.004	0.004	13.880	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.009	0.002	13.078	0.070	0.070	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.008	0.006	13.424	0.016	0.016	0.000	0.000	0.000	0.000
199	A	464	HIS	0	0.009	-0.004	12.640	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.004	0.012	7.752	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.939	0.964	8.994	-0.356	-0.356	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.058	-0.031	11.077	-0.131	-0.131	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.050	0.004	6.626	-0.262	-0.230	-0.001	-0.001	-0.030	0.000
204	A	469	SER	0	0.009	-0.006	6.432	-0.114	-0.114	0.000	0.000	0.000	0.000
205	A	470	ASN	0	0.014	0.001	7.481	0.035	0.035	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.933	0.976	6.877	0.804	0.804	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.029	0.014	3.567	-2.085	-1.519	0.090	-0.304	-0.352	0.002
208	A	473	MET	0	0.002	0.007	4.014	-1.737	-0.861	0.057	-0.173	-0.759	0.000
209	A	474	GLU	-1	-0.948	-0.961	6.151	-2.024	-2.024	0.000	0.000	0.000	0.000
210	A	475	HIS	0	0.007	0.011	1.966	-23.286	-22.798	9.827	-4.736	-5.578	-0.061
211	A	476	LEU	0	0.042	0.015	2.097	-3.724	-1.396	5.846	-2.402	-5.773	0.006
212	A	477	LEU	0	0.053	0.019	3.110	2.290	0.061	0.292	2.531	-0.594	0.003
213	A	478	ASN	0	0.015	0.000	5.881	0.917	0.917	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.004	-0.010	2.816	-0.070	0.803	0.105	-0.307	-0.671	0.002
215	A	480	LYS	1	0.969	1.008	5.806	0.533	0.533	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.099	-0.049	8.106	0.147	0.147	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.863	0.943	8.419	1.605	1.605	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.054	-0.025	10.517	0.142	0.142	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.002	0.004	7.734	0.050	0.050	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.038	-0.017	5.506	0.076	0.076	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.046	-0.019	8.593	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.036	0.010	9.244	0.198	0.198	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.013	-0.004	7.397	-0.166	-0.166	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.871	-0.935	10.665	0.497	0.497	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.036	0.016	10.965	0.002	0.002	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.002	-0.018	4.561	0.085	0.321	-0.001	-0.008	-0.228	0.000
227	A	492	LEU	0	-0.107	-0.053	8.553	0.077	0.077	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.971	-0.984	10.214	0.336	0.336	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.063	-0.030	9.268	-0.111	-0.111	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.975	-0.976	6.575	0.421	0.421	0.000	0.000	0.000	0.000
232	A	1	HOH	0	-0.027	-0.036	2.274	-2.290	-1.934	2.283	-1.166	-1.472	0.009

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Interactive mode: IFIE and PIEDA for fragment #231(A:201:789 )